N-(2,1,3-benzothiadiazol-4-yl)-4-(thiomorpholin-4-yl)piperidine-1-carboxamide

• ChemBase ID: 546003
• Molecular Formular: C16H21N5OS2
• Molecular Mass: 363.50084
• Monoisotopic Mass: 363.11875232
• SMILES: c12c(NC(=O)N3CCC(N4CCSCC4)CC3)cccc2nsn1
• Canonical SMILES: O=C(N1CCC(CC1)N1CCSCC1)Nc1cccc2c1nsn2
• InChI: InChI=1S/C16H21N5OS2/c22-16(17-13-2-1-3-14-15(13)19-24-18-14)21-6-4-12(5-7-21)20-8-10-23-11-9-20/h1-3,12H,4-11H2,(H,17,22)
• InChIKey: PNUPDCLHQZWECU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,1,3-benzothiadiazol-4-yl)-4-(thiomorpholin-4-yl)piperidine-1-carboxamide
• IUPAC Traditional name: N-(2,1,3-benzothiadiazol-4-yl)-4-(thiomorpholin-4-yl)piperidine-1-carboxamide
• Synonyms: N-2,1,3-benzothiadiazol-4-yl-4-thiomorpholin-4-ylpiperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.436381
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0797961
• LogD (pH = 7.4): 0.65658224
• Log P: 1.8563567
• Molar Refractivity: 100.6847 cm^3
• Polarizability: 38.677963 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.6
• LOG S: -3.22
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 2